[4-[(4-fluorophenyl)methoxy]phenyl]methyl 4-aminoisoquinoline-3-carboxylate

C24H19FN2O3 — CID 155969332

IUPAC[4-[(4-fluorophenyl)methoxy]phenyl]methyl 4-aminoisoquinoline-3-carboxylate
SMILESNc1c(C(=O)OCc2ccc(OCc3ccc(F)cc3)cc2)ncc2ccccc12
InChIInChI=1S/C24H19FN2O3/c25-19-9-5-16(6-10-19)14-29-20-11-7-17(8-12-20)15-30-24(28)23-22(26)21-4-2-1-3-18(21)13-27-23/h1-13H,14-15,26H2
InChIKeyIVVLGUFTPWTENF-UHFFFAOYSA-N
MW402.43 g/mol
LogP4.89
Rot. Bonds6

About [4-[(4-fluorophenyl)methoxy]phenyl]methyl 4-aminoisoquinoline-3-carboxylate

[4-[(4-fluorophenyl)methoxy]phenyl]methyl 4-aminoisoquinoline-3-carboxylate (PubChem CID 155969332) has the molecular formula C24H19FN2O3 and a molecular weight of 402.43 g/mol. Its IUPAC name is [4-[(4-fluorophenyl)methoxy]phenyl]methyl 4-aminoisoquinoline-3-carboxylate.

Molecular Properties

Compound Name[4-[(4-fluorophenyl)methoxy]phenyl]methyl 4-aminoisoquinoline-3-carboxylate
PubChem CID155969332
Molecular FormulaC24H19FN2O3
Molecular Weight402.43 g/mol
Exact Mass402.14
IUPAC Name[4-[(4-fluorophenyl)methoxy]phenyl]methyl 4-aminoisoquinoline-3-carboxylate
SMILESNc1c(C(=O)OCc2ccc(OCc3ccc(F)cc3)cc2)ncc2ccccc12
InChIInChI=1S/C24H19FN2O3/c25-19-9-5-16(6-10-19)14-29-20-11-7-17(8-12-20)15-30-24(28)23-22(26)21-4-2-1-3-18(21)13-27-23/h1-13H,14-15,26H2
InChIKeyIVVLGUFTPWTENF-UHFFFAOYSA-N
XLogP4.89
TPSA74.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.43
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 957131
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CID 977864
N-[(4-fluorophenyl)methyl]-2-(4-phenylmethoxyphenoxy)acetamide
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1-fluoro-4-(phenoxymethyl)benzene
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(4-fluorophenyl)methyl 3-[(4-fluorophenyl)methyl]-8-hydroxy-1,6-naphthyridine-7-carboxylate
CID 68856808
2-(4-ethylphenoxy)-N-[[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methylideneamino]acetamide
CID 5065891
1-[(4-fluorophenyl)methoxy]phthalazine
CID 78767267
[2-[(4-fluorophenyl)methoxy]naphthalen-1-yl]methyl carbamate
CID 175568006
2-oxo-2-[(4-phenylmethoxyphenyl)methoxy]acetic acid
CID 57045753
3-[4-[(4-fluorophenyl)methoxy]phenyl]propanamide
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CID 7625196

Frequently Asked Questions

What is the IUPAC name of [4-[(4-fluorophenyl)methoxy]phenyl]methyl 4-aminoisoquinoline-3-carboxylate?
The IUPAC name of [4-[(4-fluorophenyl)methoxy]phenyl]methyl 4-aminoisoquinoline-3-carboxylate (CID 155969332) is [4-[(4-fluorophenyl)methoxy]phenyl]methyl 4-aminoisoquinoline-3-carboxylate.
What is the SMILES notation for [4-[(4-fluorophenyl)methoxy]phenyl]methyl 4-aminoisoquinoline-3-carboxylate?
The canonical SMILES for [4-[(4-fluorophenyl)methoxy]phenyl]methyl 4-aminoisoquinoline-3-carboxylate is Nc1c(C(=O)OCc2ccc(OCc3ccc(F)cc3)cc2)ncc2ccccc12.
What is the InChIKey of [4-[(4-fluorophenyl)methoxy]phenyl]methyl 4-aminoisoquinoline-3-carboxylate?
The InChIKey is IVVLGUFTPWTENF-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H19FN2O3/c25-19-9-5-16(6-10-19)14-29-20-11-7-17(8-12-20)15-30-24(28)23-22(26)21-4-2-1-3-18(21)13-27-23/h1-13H,14-15,26H2.
What are the key properties of [4-[(4-fluorophenyl)methoxy]phenyl]methyl 4-aminoisoquinoline-3-carboxylate?
[4-[(4-fluorophenyl)methoxy]phenyl]methyl 4-aminoisoquinoline-3-carboxylate has a molecular weight of 402.43 g/mol, XLogP of 4.89, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[(4-fluorophenyl)methoxy]phenyl]methyl 4-aminoisoquinoline-3-carboxylate is sourced from PubChem (CID 155969332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).